WebMO Job Summary
379112: C2H7N ethyl amine, Optimize + Vib Freq 12 proc + 10 - Gaussian
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Calculated Quantities
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Overview
Quantity
Value
Route
#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity
Stoichiometry
C
2
H
7
N
Symmetry
C1
Basis
6-31G(d)
RB3LYP Energy
-135.17004335 Hartree
ZPE
0.093264 Hartree
Conditions
298.150K, 1.00000 atm
Internal Energy
-135.072410 Hartree
Enthalpy
-135.071466 Hartree
Free Energy
-135.102247 Hartree
C
v
14.072 cal/mol-K
Entropy
64.784 cal/mol-K
Dipole Moment
1.3977 Debye
Server
batch (390296)
CPU time
209.2 sec
Geometry Sequence Energies
Step
Energy
0
-135.167149614
1
-135.169885566
2
-135.170014130
3
-135.170032472
4
-135.170041028
5
-135.170042721
6
-135.170043350
7
-135.170043350
8
-135.170043350
Animation speed
Loop
None
Loop
Cycle
Rotational Constants
Constant
Frequency (GHz)
Frequency (cm
-1
)
a
32.55476
1.08590990638
b
8.88705
0.29644007922
c
7.80464
0.26033476799
Partial Charges
Atom
Symbol
Charge
1
C
-0.433579
2
C
-0.127723
3
N
-0.708597
4
H
0.293428
5
H
0.289329
6
H
0.140457
7
H
0.111493
8
H
0.159748
9
H
0.135730
10
H
0.139715
Vibrational Modes
Mode
Symmetry
Frequency (cm
-1
)
IR (Raman) Intensity
Actions
1
A
247.1264
22.9723
2
A
284.3977
25.8169
3
A
414.1626
11.3391
4
A
814.3293
19.2875
5
A
881.6341
99.3795
6
A
914.4580
30.0653
7
A
1016.6136
1.1734
8
A
1107.8370
8.8229
9
A
1167.9557
16.8865
10
A
1281.5675
0.7412
11
A
1346.7967
6.8274
12
A
1423.4330
2.2622
13
A
1453.0824
19.2031
14
A
1520.0836
4.6076
15
A
1528.5339
2.8386
16
A
1550.2485
0.6288
17
A
1697.0498
25.9866
18
A
2948.6866
102.1983
19
A
3044.0066
18.9143
20
A
3063.6630
31.2853
21
A
3108.1567
51.5894
22
A
3131.6464
32.8574
23
A
3453.8111
3.2256
24
A
3539.0826
1.4028
Frequency Scale Factor
Normal Mode Amplitude
Animation Speed
IR Spectrum
Peak Width (cm
-1
)
Quote
I CLAIM NOT TO HAVE CONTROLLED EVENTS, BUT CONFESS PLAINLY THAT EVENTS HAVE CONTROLLED ME. A. LINCOLN